#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lyq s HIS 2 N 0.00 3.31 -0.82 0.00 0.09 -1.26 -4.69 115.29 111.92 1lyq s HIS 2 Ca 0.00 1.08 -0.24 0.00 -0.00 0.00 0.00 55.06 55.90 1lyq s HIS 2 Cb 0.00 -3.59 0.06 0.00 -0.00 0.00 0.00 32.58 29.05 1lyq s HIS 2 CO 0.00 -2.01 1.22 -2.14 -0.00 0.00 0.00 174.74 171.81 1lyq s PRO 3 N 1.03 3.33 0.49 8.40 0.02 -1.26 -4.43 135.00 142.57 1lyq s PRO 3 Ca 0.62 -0.84 -0.09 0.00 0.02 0.00 0.00 61.00 60.72 1lyq s PRO 3 Cb -0.34 -4.59 -0.05 0.00 0.02 0.00 0.00 34.50 29.54 1lyq s PRO 3 CO 0.30 -2.02 0.85 -1.21 -0.33 0.00 0.00 177.00 174.59 1lyq s GLU 4 N 4.66 3.66 -0.16 5.54 2.02 -1.26 -4.75 118.70 128.41 1lyq s GLU 4 Ca 0.34 0.45 -0.29 0.00 0.02 0.00 0.00 54.97 55.49 1lyq s GLU 4 Cb -0.08 -2.30 -0.01 0.00 0.10 0.00 0.00 34.13 31.84 1lyq s GLU 4 CO 0.04 -0.23 1.22 -1.17 0.02 0.00 0.00 175.26 175.13 1lyq s LEU 5 N -4.50 4.18 -0.12 1.80 2.96 -1.26 -0.42 118.68 121.32 1lyq s LEU 5 Ca 0.51 1.66 -0.06 0.00 -0.22 0.00 0.00 54.13 56.02 1lyq s LEU 5 Cb -0.10 -3.54 -0.26 0.00 0.50 0.00 0.00 46.19 42.79 1lyq s LEU 5 CO 0.41 -0.72 0.36 0.29 -1.32 0.00 0.00 176.35 175.37 1lyq n LYS 6 N 6.35 0.76 -3.79 1.98 4.76 0.96 -4.86 118.16 124.31 1lyq n LYS 6 Ca 0.13 0.26 -0.04 0.00 -2.87 0.00 0.00 58.31 55.79 1lyq n LYS 6 Cb 0.45 -1.71 -0.00 0.00 -1.84 0.00 0.00 35.03 31.93 1lyq n LYS 6 CO 0.00 0.00 0.00 -1.54 -1.37 0.00 0.00 177.40 174.49 1lyq s SER 7 N -7.01 -0.12 0.11 4.39 1.04 -0.98 -5.03 113.70 106.10 1lyq s SER 7 Ca -0.22 -0.53 -0.19 0.00 0.48 0.00 0.00 55.95 55.49 1lyq s SER 7 Cb 0.07 0.52 0.05 0.00 0.10 0.00 0.00 66.02 66.75 1lyq s SER 7 CO 0.77 -0.99 0.46 -0.94 0.98 0.00 0.00 173.24 173.52 1lyq s SER 8 N -3.07 -0.34 -0.09 7.02 1.04 -1.26 -0.99 113.70 116.01 1lyq s SER 8 Ca 0.15 -0.14 -0.01 0.00 0.48 0.00 0.00 55.95 56.43 1lyq s SER 8 Cb -0.02 0.50 0.03 0.00 0.10 0.00 0.00 66.02 66.63 1lyq s SER 8 CO 0.04 -0.84 -0.03 0.54 0.98 0.00 0.00 173.24 173.93 1lyq s VAL 9 N -3.43 0.64 0.62 5.02 0.11 -0.25 -2.52 120.40 120.58 1lyq s VAL 9 Ca 0.00 -0.07 -0.18 0.00 -2.93 0.00 0.00 61.98 58.81 1lyq s VAL 9 Cb 0.01 -0.76 -0.02 0.00 -1.53 0.00 0.00 36.38 34.08 1lyq s VAL 9 CO -0.10 0.29 1.20 -2.84 -3.33 0.00 0.00 175.10 170.32 1lyq s PRO 10 N 1.86 2.81 0.55 1.54 0.02 -1.26 -0.53 135.00 139.99 1lyq s PRO 10 Ca 0.05 1.78 -0.19 0.00 0.02 0.00 0.00 61.00 62.66 1lyq s PRO 10 Cb -0.13 -1.91 -0.06 0.00 0.02 0.00 0.00 34.50 32.42 1lyq s PRO 10 CO -0.07 -1.32 1.13 -1.14 -0.33 0.00 0.00 177.00 175.28 1lyq s GLN 11 N -3.49 3.34 0.30 5.54 0.74 -1.05 -4.95 119.66 120.10 1lyq s GLN 11 Ca 0.76 1.61 -0.29 0.00 0.05 0.00 0.00 55.36 57.48 1lyq s GLN 11 Cb -0.29 -2.00 -0.12 0.00 1.10 0.00 0.00 33.01 31.69 1lyq s GLN 11 CO 0.36 -0.86 1.42 0.00 -0.55 0.00 0.00 175.29 175.66 1lyq n ALA 12 N -1.33 1.62 -1.09 1.58 0.00 -1.26 -1.99 120.51 118.05 1lyq n ALA 12 Ca 0.12 0.38 -0.03 0.00 0.00 0.00 0.00 53.44 53.90 1lyq n ALA 12 Cb 0.51 -2.32 -0.01 0.00 0.00 0.00 0.00 19.45 17.62 1lyq n ALA 12 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1lyq n ASP 13 N 1.48 -4.26 -4.95 0.00 8.00 0.46 -5.00 116.55 112.29 1lyq n ASP 13 Ca 0.07 0.07 -0.23 0.00 0.71 0.00 0.00 54.79 55.41 1lyq n ASP 13 Cb 0.35 -2.01 0.01 0.00 -0.02 0.00 0.00 41.12 39.44 1lyq n ASP 13 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1lyq s SER 14 N -2.29 5.91 -0.20 -2.24 1.04 -0.84 -4.89 113.70 110.19 1lyq s SER 14 Ca 0.00 0.37 0.01 0.00 0.48 0.00 0.00 55.95 56.81 1lyq s SER 14 Cb 0.00 -1.66 0.04 0.00 0.10 0.00 0.00 66.02 64.50 1lyq s SER 14 CO 0.00 -0.65 -0.13 0.00 0.98 0.00 0.00 173.24 173.44 1lyq s ALA 15 N -2.55 2.15 0.19 5.32 0.00 -1.26 -0.79 121.76 124.82 1lyq s ALA 15 Ca 0.47 -1.27 0.10 0.00 0.00 0.00 0.00 51.96 51.26 1lyq s ALA 15 Cb -0.10 -1.29 -0.04 0.00 0.00 0.00 0.00 23.12 21.69 1lyq s ALA 15 CO 0.38 -0.74 -0.21 0.54 0.00 0.00 0.00 175.76 175.73 1lyq s VAL 16 N 1.33 2.12 -0.21 0.00 0.11 -0.22 -4.90 120.40 118.62 1lyq s VAL 16 Ca -0.01 -2.03 -0.20 0.00 -2.93 0.00 0.00 61.98 56.81 1lyq s VAL 16 Cb -0.16 -2.02 -0.03 0.00 -1.53 0.00 0.00 36.38 32.65 1lyq s VAL 16 CO -0.09 -0.25 0.61 0.00 -3.33 0.00 0.00 175.10 172.04 1lyq s ALA 17 N -1.96 3.55 -0.48 1.54 0.00 -1.26 -0.41 121.76 122.74 1lyq s ALA 17 Ca 0.20 -0.32 -0.25 0.00 0.00 0.00 0.00 51.96 51.59 1lyq s ALA 17 Cb -0.06 -2.95 0.04 0.00 0.00 0.00 0.00 23.12 20.14 1lyq s ALA 17 CO 0.09 -0.57 0.56 0.00 0.00 0.00 0.00 175.76 175.84 1lyq n ALA 18 N 5.10 -2.24 -0.86 0.00 0.00 -1.26 -4.96 120.51 116.29 1lyq n ALA 18 Ca -0.02 0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1lyq n ALA 18 Cb 0.50 -1.55 0.00 0.00 0.00 0.00 0.00 19.45 18.40 1lyq n ALA 18 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 1lyq n PRO 19 N -0.78 0.00 -0.53 0.00 -0.02 -1.26 -4.88 135.00 127.52 1lyq n PRO 19 Ca -0.14 0.07 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1lyq n PRO 19 Cb 0.60 -1.01 0.00 0.00 -0.02 0.00 0.00 33.50 33.07 1lyq n PRO 19 CO 0.00 0.00 0.00 -1.91 1.98 0.00 0.00 175.50 175.57 1lyq n GLU 20 N -0.71 0.00 -3.75 -0.52 4.07 -1.26 -4.88 120.64 113.59 1lyq n GLU 20 Ca 0.00 0.00 -0.13 0.00 -0.06 0.00 0.00 57.16 56.97 1lyq n GLU 20 Cb 0.00 -3.80 -0.13 0.00 -0.06 0.00 0.00 31.44 27.45 1lyq n GLU 20 CO 0.00 0.00 0.00 0.21 -0.06 0.00 0.00 177.13 177.28 1lyq s LYS 21 N -0.58 0.16 -0.05 5.31 2.36 -1.26 -4.39 119.74 121.30 1lyq s LYS 21 Ca 0.00 0.40 -0.01 0.00 -2.55 0.00 0.00 55.97 53.81 1lyq s LYS 21 Cb 0.00 -0.09 0.03 0.00 -1.05 0.00 0.00 37.83 36.72 1lyq s LYS 21 CO 0.00 -0.13 0.02 0.42 1.55 0.00 0.00 175.35 177.21 1lyq s ILE 22 N 0.95 0.12 -0.05 5.43 -1.09 -1.08 -4.40 121.20 121.09 1lyq s ILE 22 Ca -0.07 0.23 0.04 0.00 -2.23 0.00 0.00 60.65 58.63 1lyq s ILE 22 Cb -0.09 -0.30 -0.00 0.00 -1.58 0.00 0.00 42.46 40.49 1lyq s ILE 22 CO -0.05 0.19 -0.19 -1.58 -1.23 0.00 0.00 174.94 172.08 1lyq s GLN 23 N 1.77 2.00 -0.17 2.79 0.74 0.32 -0.87 119.66 126.23 1lyq s GLN 23 Ca 0.01 -0.66 -0.03 0.00 0.05 0.00 0.00 55.36 54.73 1lyq s GLN 23 Cb -0.13 -1.70 -0.02 0.00 1.10 0.00 0.00 33.01 32.27 1lyq s GLN 23 CO -0.03 0.25 -0.07 -0.51 -0.55 0.00 0.00 175.29 174.37 1lyq s LEU 24 N 0.07 2.95 -0.16 3.68 1.02 0.54 -1.10 118.68 125.68 1lyq s LEU 24 Ca -0.06 -0.29 -0.02 0.00 0.02 0.00 0.00 54.13 53.78 1lyq s LEU 24 Cb -0.13 -1.71 -0.02 0.00 0.02 0.00 0.00 46.19 44.36 1lyq s LEU 24 CO 0.03 0.10 -0.07 0.20 0.02 0.00 0.00 176.35 176.63 1lyq s ASN 25 N 0.74 4.41 0.32 2.29 0.01 -0.16 -1.04 114.94 121.51 1lyq s ASN 25 Ca -0.03 -0.25 0.08 0.00 -0.71 0.00 0.00 52.86 51.94 1lyq s ASN 25 Cb -0.15 -1.71 -0.03 0.00 0.41 0.00 0.00 41.25 39.77 1lyq s ASN 25 CO 0.02 0.13 0.23 -0.36 -1.51 0.00 0.00 177.10 175.61 1lyq s PHE 26 N 0.58 2.90 -0.08 2.20 0.40 0.92 -0.03 117.98 124.87 1lyq s PHE 26 Ca -0.05 -0.27 0.17 0.00 -0.60 0.00 0.00 56.93 56.18 1lyq s PHE 26 Cb -0.15 -1.65 0.28 0.00 0.51 0.00 0.00 43.02 42.01 1lyq s PHE 26 CO 0.03 0.30 1.54 0.66 0.70 0.00 0.00 175.22 178.46 1lyq h SER 27 N 1.39 0.00 -4.47 1.36 4.64 -1.03 -3.43 113.55 112.01 1lyq h SER 27 Ca -0.45 0.00 -0.33 0.00 -0.47 0.00 0.00 61.79 60.53 1lyq h SER 27 Cb 1.25 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.20 1lyq h SER 27 CO 0.60 0.43 -0.63 -1.61 -0.87 0.00 0.00 176.83 174.75 1lyq s GLU 28 N -3.15 1.33 0.56 4.77 0.41 -1.26 -4.94 118.70 116.41 1lyq s GLU 28 Ca 0.03 -1.70 -0.20 0.00 -0.41 0.00 0.00 54.97 52.69 1lyq s GLU 28 Cb 0.08 -0.28 -0.04 0.00 -1.78 0.00 0.00 34.13 32.11 1lyq s GLU 28 CO 0.72 -0.24 1.26 -0.80 -0.49 0.00 0.00 175.26 175.71 1lyq s ASN 29 N -3.28 5.32 0.06 -0.19 0.01 -1.26 -4.72 114.94 110.87 1lyq s ASN 29 Ca 0.34 2.54 0.00 0.00 -0.71 0.00 0.00 52.86 55.03 1lyq s ASN 29 Cb 0.07 -2.62 -0.04 0.00 0.41 0.00 0.00 41.25 39.08 1lyq s ASN 29 CO 0.11 -1.52 -0.04 -1.48 -1.51 0.00 0.00 177.10 172.66 1lyq s LEU 30 N -3.73 2.43 -0.55 0.60 2.34 -1.26 -4.54 118.68 113.97 1lyq s LEU 30 Ca 0.74 -0.87 -0.13 0.00 0.06 0.00 0.00 54.13 53.92 1lyq s LEU 30 Cb -0.35 0.07 0.14 0.00 -0.56 0.00 0.00 46.19 45.49 1lyq s LEU 30 CO 0.39 -0.47 0.47 0.42 -1.06 0.00 0.00 176.35 176.10 1lyq s THR 31 N -3.18 4.84 0.35 5.48 -4.23 0.04 -4.93 115.64 114.02 1lyq s THR 31 Ca 0.03 -1.75 0.06 0.00 -1.18 0.00 0.00 61.69 58.85 1lyq s THR 31 Cb 0.02 -4.12 0.30 0.00 1.34 0.00 0.00 72.50 70.05 1lyq s THR 31 CO -0.06 -0.85 1.92 -0.37 -0.54 0.00 0.00 174.62 174.72 1lyq h VAL 32 N 5.85 0.96 0.00 2.29 -1.51 -1.93 -1.90 116.25 120.00 1lyq h VAL 32 Ca -0.22 -0.26 -0.00 0.00 -1.23 0.00 0.00 66.70 64.99 1lyq h VAL 32 Cb 1.08 0.13 -0.00 0.00 -2.13 0.00 0.00 31.29 30.36 1lyq h VAL 32 CO 0.94 0.14 -0.02 0.07 -1.23 0.00 0.00 177.57 177.46 1lyq h LYS 33 N 0.76 0.00 -0.22 5.19 2.10 -1.97 -0.82 116.57 121.61 1lyq h LYS 33 Ca 0.37 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 59.02 1lyq h LYS 33 Cb 0.43 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.76 1lyq h LYS 33 CO -0.15 0.02 0.00 1.19 -2.00 0.00 0.00 179.45 178.52 1lyq n PHE 34 N -3.96 0.27 -3.30 0.07 3.01 -0.74 -4.93 117.46 107.88 1lyq n PHE 34 Ca -0.03 -0.13 -0.12 0.00 1.01 0.00 0.00 57.45 58.18 1lyq n PHE 34 Cb 0.11 0.00 0.02 0.00 -0.01 0.00 0.00 39.48 39.60 1lyq n PHE 34 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1lyq n SER 35 N 1.29 1.44 -3.62 4.37 7.64 -0.31 -4.74 113.62 119.68 1lyq n SER 35 Ca 0.17 -1.88 -0.01 0.00 1.01 0.00 0.00 58.87 58.15 1lyq n SER 35 Cb 0.57 -0.14 -0.01 0.00 -1.01 0.00 0.00 64.21 63.62 1lyq n SER 35 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1lyq s GLY 36 N -3.20 -0.36 0.04 0.23 0.00 -0.55 -4.97 107.32 98.52 1lyq s GLY 36 Ca 0.25 0.93 -0.22 0.00 0.00 0.00 0.00 44.72 45.68 1lyq s GLY 36 CO 0.16 0.25 0.52 0.00 0.00 0.00 0.00 173.10 174.02 1lyq s ALA 37 N -2.57 -1.32 0.03 3.20 0.00 -1.26 -0.86 121.76 118.99 1lyq s ALA 37 Ca 0.12 0.61 0.01 0.00 0.00 0.00 0.00 51.96 52.70 1lyq s ALA 37 Cb 0.02 0.35 -0.02 0.00 0.00 0.00 0.00 23.12 23.47 1lyq s ALA 37 CO -0.04 -0.49 -0.06 0.21 0.00 0.00 0.00 175.76 175.39 1lyq s LYS 38 N -2.35 0.43 -0.12 0.00 2.47 0.58 -4.94 119.74 115.81 1lyq s LYS 38 Ca -0.06 -0.62 0.03 0.00 -1.56 0.00 0.00 55.97 53.76 1lyq s LYS 38 Cb -0.01 -0.18 0.01 0.00 -1.46 0.00 0.00 37.83 36.19 1lyq s LYS 38 CO -0.01 0.03 -0.21 -1.17 0.16 0.00 0.00 175.35 174.15 1lyq s LEU 39 N -1.32 2.01 -0.03 5.43 2.96 -1.26 -1.66 118.68 124.81 1lyq s LEU 39 Ca -0.10 -0.55 0.05 0.00 -0.22 0.00 0.00 54.13 53.31 1lyq s LEU 39 Cb -0.09 -1.34 -0.01 0.00 0.50 0.00 0.00 46.19 45.25 1lyq s LEU 39 CO -0.00 0.08 -0.17 -0.89 -1.32 0.00 0.00 176.35 174.05 1lyq s THR 40 N 0.73 1.39 -0.37 3.68 2.01 -0.24 -1.55 115.64 121.30 1lyq s THR 40 Ca -0.10 -0.72 -0.22 0.00 0.31 0.00 0.00 61.69 60.96 1lyq s THR 40 Cb -0.16 -1.18 0.01 0.00 0.01 0.00 0.00 72.50 71.18 1lyq s THR 40 CO 0.01 0.40 0.72 -0.32 -0.69 0.00 0.00 174.62 174.74 1lyq s MET 41 N -0.18 3.67 -0.02 4.92 1.75 0.47 -0.40 119.30 129.52 1lyq s MET 41 Ca 0.01 0.14 0.19 0.00 -1.25 0.00 0.00 55.69 54.78 1lyq s MET 41 Cb -0.09 -3.83 -0.26 0.00 2.84 0.00 0.00 34.83 33.49 1lyq s MET 41 CO 0.01 -0.83 0.54 0.25 -0.65 0.00 0.00 175.02 174.33 1lyq n THR 42 N 5.74 0.00 -3.09 10.11 -2.24 -0.36 -0.78 114.28 123.66 1lyq n THR 42 Ca 0.01 -0.31 -0.08 0.00 -2.27 0.00 0.00 64.05 61.40 1lyq n THR 42 Cb 0.48 0.38 -0.03 0.00 -2.10 0.00 0.00 70.33 69.07 1lyq n THR 42 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1lyq s GLY 43 N -3.69 -0.73 0.36 3.38 0.00 -1.06 -4.66 107.32 100.92 1lyq s GLY 43 Ca -0.02 -0.58 -0.28 0.00 0.00 0.00 0.00 44.72 43.84 1lyq s GLY 43 CO 0.78 3.30 1.41 -0.29 0.00 0.00 0.00 173.10 178.30 1lyq s MET 44 N 1.18 4.21 -1.18 2.90 1.75 -1.26 -0.65 119.30 126.24 1lyq s MET 44 Ca 0.24 2.43 -0.19 0.00 -1.25 0.00 0.00 55.69 56.91 1lyq s MET 44 Cb -0.04 -3.01 -0.03 0.00 2.84 0.00 0.00 34.83 34.59 1lyq s MET 44 CO -0.07 -0.39 1.98 1.17 -0.65 0.00 0.00 175.02 177.06 1lyq n LYS 45 N 0.60 2.33 -2.74 4.11 4.81 -0.28 -4.88 118.16 122.11 1lyq n LYS 45 Ca 0.01 -2.53 -0.42 0.00 -0.87 0.00 0.00 58.31 54.50 1lyq n LYS 45 Cb 0.40 -3.32 -0.03 0.00 0.02 0.00 0.00 35.03 32.10 1lyq n LYS 45 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 1lyq s SER 49 N 4.55 7.37 0.15 3.14 0.01 -1.26 -5.04 113.70 122.61 1lyq s SER 49 Ca 0.55 1.66 -0.03 0.00 1.31 0.00 0.00 55.95 59.44 1lyq s SER 49 Cb 0.09 -2.56 -0.03 0.00 0.21 0.00 0.00 66.02 63.73 1lyq s SER 49 CO 0.05 -0.20 0.13 -1.38 0.41 0.00 0.00 173.24 172.25 1lyq s HIS 50 N 0.73 0.78 0.38 2.43 -3.43 -1.26 -5.13 115.29 109.79 1lyq s HIS 50 Ca 0.50 -1.14 -0.26 0.00 -0.80 0.00 0.00 55.06 53.36 1lyq s HIS 50 Cb -0.21 -0.38 -0.09 0.00 -1.43 0.00 0.00 32.58 30.47 1lyq s HIS 50 CO 0.28 -0.59 1.18 -1.12 -2.00 0.00 0.00 174.74 172.49 1lyq s SER 51 N -3.04 6.60 0.42 7.38 0.01 -1.26 -4.94 113.70 118.87 1lyq s SER 51 Ca 0.24 2.37 -0.26 0.00 1.31 0.00 0.00 55.95 59.61 1lyq s SER 51 Cb 0.06 -2.62 -0.09 0.00 0.21 0.00 0.00 66.02 63.58 1lyq s SER 51 CO 0.03 -0.62 1.44 -0.81 0.41 0.00 0.00 173.24 173.69 1lyq n PRO 52 N 0.23 2.37 -4.19 12.44 -0.04 -1.26 -4.94 135.00 139.60 1lyq n PRO 52 Ca 0.03 0.84 -0.34 0.00 -0.04 0.00 0.00 63.50 63.99 1lyq n PRO 52 Cb 0.46 -2.62 -0.15 0.00 -0.04 0.00 0.00 33.50 31.15 1lyq n PRO 52 CO 0.00 0.00 0.00 -1.64 -0.04 0.00 0.00 175.50 173.82 1lyq s MET 53 N -2.31 3.28 0.32 0.54 -1.94 0.04 -4.94 119.30 114.29 1lyq s MET 53 Ca 0.58 -0.69 -0.29 0.00 -1.71 0.00 0.00 55.69 53.58 1lyq s MET 53 Cb -0.46 -2.80 -0.10 0.00 2.01 0.00 0.00 34.83 33.47 1lyq s MET 53 CO 0.60 -0.09 1.26 -1.25 -0.01 0.00 0.00 175.02 175.52 1lyq s PRO 54 N 1.14 4.42 -0.17 2.03 0.04 -1.26 -0.39 135.00 140.81 1lyq s PRO 54 Ca 0.01 2.12 -0.07 0.00 0.04 0.00 0.00 61.00 63.10 1lyq s PRO 54 Cb -0.14 -3.10 -0.04 0.00 0.04 0.00 0.00 34.50 31.26 1lyq s PRO 54 CO -0.03 -0.10 0.06 0.08 0.04 0.00 0.00 177.00 177.05 1lyq s VAL 55 N -1.12 4.74 -0.07 -0.36 1.01 -0.59 -4.86 120.40 119.15 1lyq s VAL 55 Ca 0.48 -0.06 -0.30 0.00 0.00 0.00 0.00 61.98 62.11 1lyq s VAL 55 Cb -0.38 -3.11 -0.05 0.00 0.00 0.00 0.00 36.38 32.84 1lyq s VAL 55 CO 0.50 0.49 1.52 0.00 0.00 0.00 0.00 175.10 177.61 1lyq s ALA 56 N 0.13 3.63 0.05 5.51 0.00 -1.26 -4.68 121.76 125.13 1lyq s ALA 56 Ca 0.05 0.82 -0.24 0.00 0.00 0.00 0.00 51.96 52.58 1lyq s ALA 56 Cb -0.12 -3.69 0.06 0.00 0.00 0.00 0.00 23.12 19.37 1lyq s ALA 56 CO 0.01 -1.26 0.57 0.00 0.00 0.00 0.00 175.76 175.08 1lyq s ALA 57 N 3.60 -1.47 0.05 0.00 0.00 -1.26 -1.16 121.76 121.52 1lyq s ALA 57 Ca 0.67 0.72 0.01 0.00 0.00 0.00 0.00 51.96 53.37 1lyq s ALA 57 Cb -0.30 0.40 -0.04 0.00 0.00 0.00 0.00 23.12 23.18 1lyq s ALA 57 CO 0.25 -0.53 0.11 -1.59 0.00 0.00 0.00 175.76 174.01 1lyq s LYS 58 N -2.44 3.06 -0.08 0.00 -2.85 0.09 -4.89 119.74 112.64 1lyq s LYS 58 Ca -0.05 -0.58 0.04 0.00 -1.00 0.00 0.00 55.97 54.38 1lyq s LYS 58 Cb -0.01 -2.84 0.00 0.00 -2.06 0.00 0.00 37.83 32.93 1lyq s LYS 58 CO -0.01 0.60 -0.21 0.08 0.10 0.00 0.00 175.35 175.91 1lyq s VAL 59 N -1.37 1.78 0.24 1.79 1.01 -1.26 -0.35 120.40 122.24 1lyq s VAL 59 Ca 0.29 -0.87 -0.13 0.00 0.00 0.00 0.00 61.98 61.27 1lyq s VAL 59 Cb -0.12 -1.55 -0.00 0.00 0.00 0.00 0.00 36.38 34.71 1lyq s VAL 59 CO 0.21 0.50 0.49 0.00 0.00 0.00 0.00 175.10 176.30 1lyq s ALA 60 N 0.33 -0.34 0.29 5.51 0.00 -0.73 -4.99 121.76 121.83 1lyq s ALA 60 Ca -0.15 -0.80 -0.29 0.00 0.00 0.00 0.00 51.96 50.72 1lyq s ALA 60 Cb -0.16 1.03 -0.10 0.00 0.00 0.00 0.00 23.12 23.89 1lyq s ALA 60 CO 0.07 -0.85 1.30 -2.14 0.00 0.00 0.00 175.76 174.13 1lyq s PRO 61 N -4.00 4.38 0.84 0.00 0.02 -1.26 -0.58 135.00 134.40 1lyq s PRO 61 Ca 0.21 2.15 -0.11 0.00 0.02 0.00 0.00 61.00 63.26 1lyq s PRO 61 Cb -0.01 -3.11 0.13 0.00 0.02 0.00 0.00 34.50 31.53 1lyq s PRO 61 CO 0.08 -0.19 1.18 0.20 -0.33 0.00 0.00 177.00 177.94 1lyq s GLY 62 N -0.25 1.71 0.22 0.52 0.00 -0.74 -4.64 107.32 104.15 1lyq s GLY 62 Ca 0.51 -1.09 -0.08 0.00 0.00 0.00 0.00 44.72 44.07 1lyq s GLY 62 CO 0.47 -0.49 1.84 0.00 0.00 0.00 0.00 173.10 174.93 1lyq h ALA 63 N -1.12 1.10 -2.53 3.20 0.00 -1.95 -3.44 119.26 114.52 1lyq h ALA 63 Ca -0.44 -0.13 -0.48 0.00 0.00 0.00 0.00 54.91 53.86 1lyq h ALA 63 Cb 1.28 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 18.73 1lyq h ALA 63 CO 0.50 0.62 0.39 -0.51 0.00 0.00 0.00 179.25 180.25 1lyq s ASP 64 N -6.20 7.09 0.61 0.00 1.01 -1.26 -5.01 116.67 112.91 1lyq s ASP 64 Ca -0.13 1.98 -0.19 0.00 0.71 0.00 0.00 52.55 54.93 1lyq s ASP 64 Cb 0.16 -2.59 -0.04 0.00 1.01 0.00 0.00 42.92 41.47 1lyq s ASP 64 CO 0.82 -0.25 1.13 -2.65 0.21 0.00 0.00 175.17 174.43 1lyq n PRO 65 N 0.40 1.08 -1.24 8.23 -0.02 -1.26 -2.15 135.00 140.04 1lyq n PRO 65 Ca 0.03 0.42 -0.08 0.00 -2.02 0.00 0.00 63.50 61.84 1lyq n PRO 65 Cb 0.49 -2.34 -0.04 0.00 -0.02 0.00 0.00 33.50 31.59 1lyq n PRO 65 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1lyq n LYS 66 N -1.30 -0.70 -4.37 -0.52 5.02 -1.26 -4.86 118.16 110.16 1lyq n LYS 66 Ca 0.14 0.76 -0.28 0.00 -2.02 0.00 0.00 58.31 56.91 1lyq n LYS 66 Cb 0.47 -4.63 -0.13 0.00 -0.02 0.00 0.00 35.03 30.72 1lyq n LYS 66 CO 0.00 0.00 0.00 -1.54 -0.52 0.00 0.00 177.40 175.34 1lyq s SER 67 N -2.77 3.18 -0.01 4.39 1.04 -0.91 -0.06 113.70 118.56 1lyq s SER 67 Ca 0.00 -0.75 0.03 0.00 0.48 0.00 0.00 55.95 55.71 1lyq s SER 67 Cb 0.00 -0.21 -0.01 0.00 0.10 0.00 0.00 66.02 65.91 1lyq s SER 67 CO 0.00 0.15 -0.09 -0.04 0.98 0.00 0.00 173.24 174.24 1lyq s MET 68 N -2.09 0.70 0.16 4.02 -1.94 -0.20 -1.80 119.30 118.15 1lyq s MET 68 Ca 0.13 -0.31 0.10 0.00 -1.71 0.00 0.00 55.69 53.90 1lyq s MET 68 Cb -0.10 -0.68 -0.04 0.00 2.01 0.00 0.00 34.83 36.02 1lyq s MET 68 CO 0.06 0.19 -0.17 0.14 -0.01 0.00 0.00 175.02 175.23 1lyq s VAL 69 N -0.20 2.84 -0.18 -6.03 -7.23 0.25 -0.34 120.40 109.51 1lyq s VAL 69 Ca 0.03 -1.68 0.01 0.00 -1.81 0.00 0.00 61.98 58.53 1lyq s VAL 69 Cb -0.03 -2.36 0.02 0.00 0.56 0.00 0.00 36.38 34.57 1lyq s VAL 69 CO -0.00 -0.02 -0.19 -0.63 -0.31 0.00 0.00 175.10 173.94 1lyq s ILE 70 N -1.46 2.06 -0.32 -0.62 1.01 -0.05 -1.78 121.20 120.04 1lyq s ILE 70 Ca 0.21 -0.98 -0.02 0.00 0.00 0.00 0.00 60.65 59.86 1lyq s ILE 70 Cb -0.09 -1.88 0.06 0.00 0.01 0.00 0.00 42.46 40.56 1lyq s ILE 70 CO 0.12 0.50 0.04 -0.63 0.00 0.00 0.00 174.94 174.97 1lyq s ILE 71 N 1.28 3.07 0.53 2.92 1.09 0.53 -2.62 121.20 128.00 1lyq s ILE 71 Ca 0.04 -1.50 -0.21 0.00 -1.10 0.00 0.00 60.65 57.88 1lyq s ILE 71 Cb -0.13 -2.83 -0.05 0.00 -1.06 0.00 0.00 42.46 38.38 1lyq s ILE 71 CO -0.12 -0.22 1.24 -2.84 -0.10 0.00 0.00 174.94 172.89 1lyq s PRO 72 N 1.23 3.30 0.32 2.79 0.02 -1.26 -0.73 135.00 140.67 1lyq s PRO 72 Ca -0.02 1.93 0.09 0.00 0.02 0.00 0.00 61.00 63.01 1lyq s PRO 72 Cb -0.20 -2.19 0.55 0.00 0.02 0.00 0.00 34.50 32.68 1lyq s PRO 72 CO -0.02 -0.97 1.74 -0.09 -0.33 0.00 0.00 177.00 177.34 1lyq h ARG 73 N 1.46 0.15 -4.22 5.54 2.43 -1.51 -3.46 114.38 114.76 1lyq h ARG 73 Ca -0.50 -0.07 -0.20 0.00 -0.81 0.00 0.00 59.98 58.40 1lyq h ARG 73 Cb 1.28 -0.00 -0.12 0.00 -0.42 0.00 0.00 29.97 30.71 1lyq h ARG 73 CO 0.57 0.53 -0.37 -1.83 -1.51 0.00 0.00 179.97 177.36 1lyq s GLU 74 N -4.15 1.47 0.55 0.20 1.03 -1.26 -5.11 118.70 111.42 1lyq s GLU 74 Ca -0.04 -1.55 -0.21 0.00 0.03 0.00 0.00 54.97 53.21 1lyq s GLU 74 Cb 0.14 0.37 -0.06 0.00 -0.80 0.00 0.00 34.13 33.78 1lyq s GLU 74 CO 0.75 -0.56 1.06 -2.30 -1.33 0.00 0.00 175.26 172.89 1lyq n PRO 75 N -0.38 1.19 -3.03 -4.83 -0.02 -1.26 -4.96 135.00 121.71 1lyq n PRO 75 Ca 0.01 0.45 -0.40 0.00 -2.02 0.00 0.00 63.50 61.54 1lyq n PRO 75 Cb 0.64 -2.23 -0.05 0.00 -0.02 0.00 0.00 33.50 31.84 1lyq n PRO 75 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1lyq s LEU 76 N -1.99 4.29 0.70 2.45 1.43 -1.26 -5.05 118.68 119.25 1lyq s LEU 76 Ca 0.72 1.17 -0.12 0.00 -1.03 0.00 0.00 54.13 54.86 1lyq s LEU 76 Cb -0.45 -3.09 0.01 0.00 0.03 0.00 0.00 46.19 42.70 1lyq s LEU 76 CO 0.50 -0.15 1.08 -2.84 0.23 0.00 0.00 176.35 175.16 1lyq s PRO 77 N 1.01 2.76 0.36 1.29 0.02 -1.26 -4.95 135.00 134.22 1lyq s PRO 77 Ca 0.37 1.13 -0.28 0.00 0.02 0.00 0.00 61.00 62.24 1lyq s PRO 77 Cb -0.17 -1.96 -0.11 0.00 0.02 0.00 0.00 34.50 32.28 1lyq s PRO 77 CO 0.17 -1.25 1.48 0.00 -0.33 0.00 0.00 177.00 177.07 1lyq s ALA 78 N -2.79 3.58 0.00 -1.55 0.00 -1.26 -4.80 121.76 114.95 1lyq s ALA 78 Ca 0.61 1.53 0.00 0.00 0.00 0.00 0.00 51.96 54.11 1lyq s ALA 78 Cb -0.16 -3.60 0.00 0.00 0.00 0.00 0.00 23.12 19.36 1lyq s ALA 78 CO 0.50 -1.00 0.00 0.41 0.00 0.00 0.00 175.76 175.67 1lyq n GLY 79 N 0.70 -0.69 3.87 0.00 0.00 -0.64 -1.12 105.19 107.32 1lyq n GLY 79 Ca 0.02 -1.56 -0.35 0.00 0.00 0.00 0.00 46.02 44.13 1lyq n GLY 79 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1lyq s THR 80 N -2.17 5.14 0.09 2.61 -4.23 0.17 -0.60 115.64 116.66 1lyq s THR 80 Ca 0.00 0.39 0.05 0.00 -1.18 0.00 0.00 61.69 60.95 1lyq s THR 80 Cb 0.00 -3.63 -0.03 0.00 1.34 0.00 0.00 72.50 70.18 1lyq s THR 80 CO 0.00 0.31 -0.13 -0.31 -0.54 0.00 0.00 174.62 173.95 1lyq s TYR 81 N -1.37 1.23 -0.06 3.99 1.51 -0.30 -1.23 117.35 121.12 1lyq s TYR 81 Ca 0.32 -0.52 0.05 0.00 -1.01 0.00 0.00 57.07 55.91 1lyq s TYR 81 Cb -0.14 -0.67 -0.01 0.00 -0.11 0.00 0.00 41.96 41.03 1lyq s TYR 81 CO 0.18 0.07 -0.22 0.50 -1.11 0.00 0.00 175.55 174.96 1lyq s ARG 82 N -2.16 2.36 -0.18 -0.62 3.52 0.46 -1.86 118.95 120.47 1lyq s ARG 82 Ca 0.02 -0.80 -0.07 0.00 -0.13 0.00 0.00 55.73 54.75 1lyq s ARG 82 Cb -0.07 -1.98 -0.04 0.00 -1.56 0.00 0.00 34.95 31.30 1lyq s ARG 82 CO 0.02 0.31 0.05 0.08 -0.81 0.00 0.00 175.30 174.95 1lyq s VAL 83 N -0.02 4.65 -0.13 7.11 1.01 0.59 -1.08 120.40 132.52 1lyq s VAL 83 Ca -0.06 -0.08 0.01 0.00 0.00 0.00 0.00 61.98 61.85 1lyq s VAL 83 Cb -0.14 -3.09 -0.00 0.00 0.00 0.00 0.00 36.38 33.15 1lyq s VAL 83 CO 0.04 0.46 -0.17 -1.81 0.00 0.00 0.00 175.10 173.61 1lyq s ASP 84 N 0.44 3.58 0.13 3.32 1.01 -0.66 -1.91 116.67 122.58 1lyq s ASP 84 Ca 0.02 -0.46 0.06 0.00 0.71 0.00 0.00 52.55 52.88 1lyq s ASP 84 Cb -0.13 -1.53 -0.04 0.00 1.01 0.00 0.00 42.92 42.23 1lyq s ASP 84 CO 0.01 0.13 -0.13 -1.66 0.21 0.00 0.00 175.17 173.72 1lyq s TRP 85 N 0.56 1.38 -0.04 4.23 1.48 -0.58 -0.31 118.94 125.66 1lyq s TRP 85 Ca -0.11 -0.60 0.01 0.00 -1.06 0.00 0.00 56.10 54.35 1lyq s TRP 85 Cb -0.16 -0.71 0.02 0.00 -1.16 0.00 0.00 33.47 31.46 1lyq s TRP 85 CO 0.04 0.14 -0.04 1.03 -4.06 0.00 0.00 176.95 174.06 1lyq s ARG 86 N -2.92 0.74 -0.01 3.25 0.52 -0.03 -2.01 118.95 118.48 1lyq s ARG 86 Ca 0.11 -0.08 0.04 0.00 -0.52 0.00 0.00 55.73 55.28 1lyq s ARG 86 Cb -0.03 -0.77 -0.01 0.00 0.52 0.00 0.00 34.95 34.65 1lyq s ARG 86 CO 0.03 -0.08 -0.14 0.00 0.02 0.00 0.00 175.30 175.12 1lyq s ALA 87 N 0.91 1.19 0.01 2.13 0.00 0.02 -1.48 121.76 124.54 1lyq s ALA 87 Ca -0.11 -0.61 -0.04 0.00 0.00 0.00 0.00 51.96 51.20 1lyq s ALA 87 Cb -0.14 -0.31 -0.01 0.00 0.00 0.00 0.00 23.12 22.66 1lyq s ALA 87 CO -0.00 0.29 0.06 0.54 0.00 0.00 0.00 175.76 176.65 1lyq s VAL 88 N -0.31 0.08 0.37 0.00 0.11 -1.26 -1.40 120.40 117.99 1lyq s VAL 88 Ca 0.05 -0.69 0.08 0.00 -2.93 0.00 0.00 61.98 58.49 1lyq s VAL 88 Cb -0.06 -0.32 -0.04 0.00 -1.53 0.00 0.00 36.38 34.43 1lyq s VAL 88 CO -0.00 -0.38 0.17 -0.94 -3.33 0.00 0.00 175.10 170.62 1lyq s SER 89 N -1.22 4.60 0.58 3.54 1.04 -1.26 -0.78 113.70 120.19 1lyq s SER 89 Ca -0.13 -0.89 0.37 0.00 0.48 0.00 0.00 55.95 55.78 1lyq s SER 89 Cb -0.08 -0.62 2.03 0.00 0.10 0.00 0.00 66.02 67.45 1lyq s SER 89 CO 0.00 -0.41 2.14 0.77 0.98 0.00 0.00 173.24 176.72 1lyq h SER 90 N 1.47 0.00 -0.14 7.02 4.64 -1.94 -2.46 113.55 122.15 1lyq h SER 90 Ca -0.43 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.89 1lyq h SER 90 Cb 1.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 1lyq h SER 90 CO 0.65 0.00 0.00 0.47 -0.87 0.00 0.00 176.83 177.08 1lyq n ASP 91 N -2.84 2.91 -3.35 4.97 9.92 -1.26 -5.03 116.55 121.86 1lyq n ASP 91 Ca -0.02 -2.75 -0.20 0.00 -0.53 0.00 0.00 54.79 51.29 1lyq n ASP 91 Cb 0.10 -0.38 -0.08 0.00 -0.64 0.00 0.00 41.12 40.12 1lyq n ASP 91 CO 0.00 0.00 0.00 0.28 0.13 0.00 0.00 177.20 177.61 1lyq s THR 92 N -2.31 0.00 0.25 -3.53 -1.32 -0.93 -4.78 115.64 103.02 1lyq s THR 92 Ca 0.29 -2.00 0.09 0.00 -1.21 0.00 0.00 61.69 58.86 1lyq s THR 92 Cb 0.24 -2.50 -0.04 0.00 -1.51 0.00 0.00 72.50 68.69 1lyq s THR 92 CO 0.06 0.00 0.04 -1.00 -2.21 0.00 0.00 174.62 171.51 1lyq s HIS 93 N -3.43 2.81 0.31 9.09 3.76 -1.26 -4.43 115.29 122.12 1lyq s HIS 93 Ca 0.41 -0.18 -0.29 0.00 -0.15 0.00 0.00 55.06 54.84 1lyq s HIS 93 Cb 0.02 -1.27 -0.13 0.00 1.11 0.00 0.00 32.58 32.32 1lyq s HIS 93 CO 0.28 0.58 1.31 -2.30 -0.85 0.00 0.00 174.74 173.76 1lyq n PRO 94 N -0.82 2.05 -4.39 8.40 -0.02 -1.26 -4.79 135.00 134.16 1lyq n PRO 94 Ca -0.07 0.72 -0.24 0.00 -2.02 0.00 0.00 63.50 61.89 1lyq n PRO 94 Cb 0.58 -2.31 -0.09 0.00 -0.02 0.00 0.00 33.50 31.66 1lyq n PRO 94 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 1lyq s ILE 95 N -0.77 2.92 0.16 4.25 -0.00 -0.49 -4.94 121.20 122.33 1lyq s ILE 95 Ca 0.59 -2.18 0.04 0.00 -0.00 0.00 0.00 60.65 59.10 1lyq s ILE 95 Cb -0.60 -2.55 -0.05 0.00 -0.00 0.00 0.00 42.46 39.26 1lyq s ILE 95 CO 0.58 -0.39 -0.07 0.42 -0.00 0.00 0.00 174.94 175.49 1lyq s THR 96 N -2.42 1.02 0.28 8.37 -4.23 -1.26 -0.80 115.64 116.59 1lyq s THR 96 Ca 0.31 -2.03 -0.20 0.00 -1.18 0.00 0.00 61.69 58.59 1lyq s THR 96 Cb -0.06 -1.94 0.05 0.00 1.34 0.00 0.00 72.50 71.89 1lyq s THR 96 CO 0.17 -0.66 0.83 -0.83 -0.54 0.00 0.00 174.62 173.59 1lyq s GLY 97 N -3.17 0.06 0.08 3.99 0.00 -0.85 -5.01 107.32 102.41 1lyq s GLY 97 Ca 0.19 -0.38 -0.23 0.00 0.00 0.00 0.00 44.72 44.30 1lyq s GLY 97 CO 0.02 0.17 0.56 0.54 0.00 0.00 0.00 173.10 174.38 1lyq s ASN 98 N -3.03 -0.50 0.28 1.64 4.22 -1.26 -1.53 114.94 114.76 1lyq s ASN 98 Ca 0.14 0.14 -0.20 0.00 -2.14 0.00 0.00 52.86 50.80 1lyq s ASN 98 Cb -0.04 0.54 0.02 0.00 1.28 0.00 0.00 41.25 43.04 1lyq s ASN 98 CO 0.07 -0.81 0.71 -0.72 -2.04 0.00 0.00 177.10 174.32 1lyq s TYR 99 N -2.87 -0.15 0.21 1.54 -0.85 -0.80 -4.99 117.35 109.44 1lyq s TYR 99 Ca -0.03 -0.31 0.07 0.00 -0.52 0.00 0.00 57.07 56.28 1lyq s TYR 99 Cb -0.00 0.69 -0.05 0.00 0.38 0.00 0.00 41.96 42.98 1lyq s TYR 99 CO -0.05 -1.24 -0.12 0.95 -1.52 0.00 0.00 175.55 173.57 1lyq s THR 100 N -3.87 1.64 0.16 -3.49 -4.23 -1.26 -0.30 115.64 104.30 1lyq s THR 100 Ca 0.12 -2.18 -0.16 0.00 -1.18 0.00 0.00 61.69 58.29 1lyq s THR 100 Cb -0.06 -2.11 0.03 0.00 1.34 0.00 0.00 72.50 71.70 1lyq s THR 100 CO 0.07 -0.55 0.44 0.72 -0.54 0.00 0.00 174.62 174.76 1lyq s PHE 101 N -3.03 -0.07 -0.02 3.99 -0.71 -0.78 -0.40 117.98 116.96 1lyq s PHE 101 Ca 0.23 -0.26 0.07 0.00 -1.04 0.00 0.00 56.93 55.93 1lyq s PHE 101 Cb 0.01 0.27 -0.02 0.00 -1.21 0.00 0.00 43.02 42.06 1lyq s PHE 101 CO 0.07 -0.80 -0.22 0.99 -1.34 0.00 0.00 175.22 173.92 1lyq s THR 102 N -3.86 2.40 -0.18 -4.49 2.01 0.02 -1.15 115.64 110.39 1lyq s THR 102 Ca 0.08 -1.02 -0.08 0.00 0.31 0.00 0.00 61.69 60.98 1lyq s THR 102 Cb 0.01 -1.88 -0.04 0.00 0.01 0.00 0.00 72.50 70.59 1lyq s THR 102 CO -0.06 0.55 0.07 -0.69 -0.69 0.00 0.00 174.62 173.80 1lyq s VAL 103 N -0.68 4.87 -2.00 3.82 1.01 0.23 -1.06 120.40 126.60 1lyq s VAL 103 Ca 0.11 -0.00 0.21 0.00 0.00 0.00 0.00 61.98 62.29 1lyq s VAL 103 Cb -0.10 -3.20 0.60 0.00 0.00 0.00 0.00 36.38 33.68 1lyq s VAL 103 CO 0.00 0.46 1.64 0.29 0.00 0.00 0.00 175.10 177.49